[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate

C27H36O5Si — CID 10863628

IUPAC[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@H](OC(C)=O)[C@H](C)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C27H36O5Si/c1-19-25(31-21(3)29)17-22(30-20(2)28)18-26(19)32-33(27(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,19,22,25-26H,17-18H2,1-6H3/t19-,22-,25-,26+/m0/s1
InChIKeyWEMPGGXCZMNFLO-FBESYSLLSA-N
MW468.67 g/mol
LogP4.22
Rot. Bonds6

About [(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate

[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate (PubChem CID 10863628) has the molecular formula C27H36O5Si and a molecular weight of 468.67 g/mol. Its IUPAC name is [(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
PubChem CID10863628
Molecular FormulaC27H36O5Si
Molecular Weight468.67 g/mol
Exact Mass468.23
IUPAC Name[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@H](OC(C)=O)[C@H](C)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C27H36O5Si/c1-19-25(31-21(3)29)17-22(30-20(2)28)18-26(19)32-33(27(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,19,22,25-26H,17-18H2,1-6H3/t19-,22-,25-,26+/m0/s1
InChIKeyWEMPGGXCZMNFLO-FBESYSLLSA-N
XLogP4.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate with MolForge

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Related Compounds

1-[(1R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]ethanone
CID 129323384
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
[(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate
CID 101050608
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 170904665
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 153312960
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclopentane-1-carboxylic acid
CID 177365841
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
[(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 171124282
(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90681892
(1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid
CID 67319834
methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate
CID 11625671
tert-butyl-[(1R,2R)-2,4-dimethylcyclopentyl]oxy-diphenylsilane
CID 158022147

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate?
The IUPAC name of [(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate (CID 10863628) is [(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate.
What is the SMILES notation for [(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate?
The canonical SMILES for [(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate is CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@H](C)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of [(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate?
The InChIKey is WEMPGGXCZMNFLO-FBESYSLLSA-N. The full InChI is InChI=1S/C27H36O5Si/c1-19-25(31-21(3)29)17-22(30-20(2)28)18-26(19)32-33(27(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,19,22,25-26H,17-18H2,1-6H3/t19-,22-,25-,26+/m0/s1.
What are the key properties of [(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate?
[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate has a molecular weight of 468.67 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate is sourced from PubChem (CID 10863628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).